Matrix Isolation and Ab Initio Study on the CHF3···CO Complex

Sosulin I.S., Shiryaeva E.S., Tyurin D.A., Feldman V.I.
Тип документаJournal Article
Дата публикации2018-04-26
Название журналаJournal of Physical Chemistry A
Издатель
  • Physical and Theoretical Chemistry
Краткое описание
Intermolecular complexes between CHF3 and CO have been studied by ab initio calculations and IR matrix isolation spectroscopy. The computations at the MP2 and CCSD(T) levels of theory indicated five minima on the potential energy surface (PES). The most energetically favorable structure is the C(CO)-H(CHF3) coordinated complex ( Cs symmetry) with the stabilization energy of 0.84 kcal/mol as computed at the CCSD(T) level (with ZPVE and BSSE corrections). This is the only structure experimentally found in argon and krypton matrixes, whereas the weaker non-hydrogen-bonded complexes predicted by theory were not detected. The vibrational spectrum of this complex is characterized by a red-shift of the CF3 asymmetric stretching, splitting of the C-H bending mode, and blue-shifts of the C-H and C-O stretching vibrations as compared to the monomer molecules. The observed complexation-induced shifts of CHF3 and CO fundamentals are in good agreement with the computational predictions. It was shown that both MP2 and CCSD(T) calculations generally provided a reasonable description of the vibrational properties for the weak intermolecular complexes of fluoroform.
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1. Sosulin I.S. и др. Matrix Isolation and Ab Initio Study on the CHF3···CO Complex // The Journal of Physical Chemistry A. 2018. Т. 122. № 16. С. 4042–4047.
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TY - JOUR

DO - 10.1021/acs.jpca.8b01485

UR - http://dx.doi.org/10.1021/acs.jpca.8b01485

TI - Matrix Isolation and Ab Initio Study on the CHF3···CO Complex

T2 - The Journal of Physical Chemistry A

AU - Sosulin, Ilya S.

AU - Shiryaeva, Ekaterina S.

AU - Tyurin, Daniil A.

AU - Feldman, Vladimir I.

PY - 2018

DA - 2018/04/07

PB - American Chemical Society (ACS)

SP - 4042-4047

IS - 16

VL - 122

SN - 1089-5639

SN - 1520-5215

ER -

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@article{2018,

doi = {10.1021/acs.jpca.8b01485},

url = {https://doi.org/10.1021%2Facs.jpca.8b01485},

year = 2018,

month = {apr},

publisher = {American Chemical Society ({ACS})},

volume = {122},

number = {16},

pages = {4042--4047},

author = {Ilya S. Sosulin and Ekaterina S. Shiryaeva and Daniil A. Tyurin and Vladimir I. Feldman},

title = {Matrix Isolation and Ab Initio Study on the {CHF}3$\cdotp$$\cdotp$$\cdotp${CO} Complex}

}

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Sosulin, Ilya S. et al. “Matrix Isolation and Ab Initio Study on the CHF3···CO Complex.” The Journal of Physical Chemistry A 122.16 (2018): 4042–4047. Crossref. Web.